Information card for entry 2213719

Structure parameters

• Chemical name: ethyl 1-(2-hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidine- 5-carboxylate
• Formula: C16 H18 N2 O3 S
• Calculated formula: C16 H18 N2 O3 S
• SMILES: OCCn1c(nc(=S)c(c1C)C(=O)OCC)c1ccccc1
• Title of publication: Ethyl 1-(2-hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidine-5-carboxylate
• Authors of publication: Sabino, José R.; Vencato, Ivo; Bastos, Rodrigo M.; Cunha, Silvio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2851 - o2851
• a: 8.2262 ± 0.0015 Å
• b: 11.0683 ± 0.0018 Å
• c: 11.112 ± 0.002 Å
• α: 60.317 ± 0.015°
• β: 74.555 ± 0.016°
• γ: 69.765 ± 0.016°
• Cell volume: 819.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes